Structure and binding in crystals of cage-like molecules: hexamine and platonic hydrocarbons

In this paper, we show that first-principle calculations using a van der Waals density functional (vdW-DF), [Phys. Rev. Lett. $\mathbf{92}$, 246401 (2004)] permits determination of molecular crystal structure. We study the crystal structures of hexamine and the platonic hydrocarbons (cubane and dodecahedrane). The calculated lattice parameters and cohesion energy agree well with experiments. Further, we examine the asymptotic accounts of the van der Waals forces by comparing full vdW-DF with asymptotic atom-based pair potentials extracted from vdW-DF. The character of the binding differ in the two cases, with vdW-DF giving a significant enhancement at intermediate and relevant binding separations. We analyze consequences of this result for methods such as DFT-D, and question DFT-D's transferability over the full range of separations

Stress-Particle Smoothed Particle Hydrodynamics: an application to the failure and post-failure behaviour of slopes

We present a new numerical approach in the framework of Smooth Particle Hydrodynamics (SPH) to solve the zero energy modes and tensile instabilities, without the need for the fine tuning of non-physical artificial parameters. The method uses a combination of stress-points and nodes and includes a new stress-point position updating scheme that also removes the need to implement artificial repulsive forces at the boundary. The model is validated for large deformation geomechanics problems, and is able to simulate strain localisation within soil samples and slopes. In particular, the new model produces stable and accurate results of the failure and post-failure of slopes, consisting of both cohesive and cohesionless materials, for the first time

Transition phenomena in unstably stratified turbulent flows

We study experimentally and theoretically transition phenomena caused by the external forcing from Rayleigh-Benard convection with the large-scale circulation (LSC) to the limiting regime of unstably stratified turbulent flow without LSC whereby the temperature field behaves like a passive scalar. In the experiments we use the Rayleigh-B\'enard apparatus with an additional source of turbulence produced by two oscillating grids located nearby the side walls of the chamber. When the frequency of the grid oscillations is larger than 2 Hz, the large-scale circulation (LSC) in turbulent convection is destroyed, and the destruction of the LSC is accompanied by a strong change of the mean temperature distribution. However, in all regimes of the unstably stratified turbulent flow the ratio $\big[(\ell_x \nabla_x T)^2 + (\ell_y \nabla_y T)^2 + (\ell_z \nabla_z T)^2\big] /$ varies slightly (even in the range of parameters whereby the behaviour of the temperature field is different from that of the passive scalar). Here $\ell_i$ are the integral scales of turbulence along x, y, z directions, T and \theta are the mean and fluctuating parts of the fluid temperature. At all frequencies of the grid oscillations we have detected the long-term nonlinear oscillations of the mean temperature. The theoretical predictions based on the budget equations for turbulent kinetic energy, turbulent temperature fluctuations and turbulent heat flux, are in agreement with the experimental results.Comment: 14 pages, 14 figures, REVTEX4-1, revised versio

IMECE2008-68772 ASSESMENT OF THE PERFORMANCE OF ALTERNATIVE AVIATION FUEL IN A MODERN AIR-SPRAY COMBUSTOR (MAC)

ABSTRACT Recent concerns over energy security and environmental considerations have highlighted the importance of finding alternative aviation fuels. It is expected that coal and biomass derived fuels will fulfil a substantial part of these energy requirements. However, because of the physical and chemical difference in the composition of these fuels, there are potential problems associated with the efficiency and the emissions of the combustion process. Over the past 25 years Computational Fluid Dynamics (CFD) has become increasingly popular with the gas turbine industry as a design tool for establishing and optimising key parameters of systems prior to starting expensive trials. In this paper the performance of a typical aviation fuel, kerosene, an alternative aviation fuel, biofuel and a blend have been examined using CFD modelling. A comprehensive understanding of the kinetics of the reaction for bio aviation fuels at both high and low temperature is necessary to perform reliable simulations of ignition, combustion and emissions in an aero-engine. A novel detailed reaction mechanism was used to represent the aviation fuel oxidation mechanism. The fuel combustion is calculated using a 3D commercial solver using a mixture fraction/pdf approach. Firstly, the study demonstrates that CFD predictions compare favourably with experimental data obtained by (MAC) when used with traditional jet fuel (kerosene). Furthermore, the 3D CFD model has been refined to use the laminar flamelet model (LFM) approach that incorporates recently developed chemical reaction mechanisms for the bioaviation fuel. This has enabled predictions for the bio-aviation fuel to be made. The impact of using the blended fuel has been shown to be very similar in performance to that of the 100% kerosene, confirming that aircraft running on 20% blended fuel should have no significant reduction in performance. It was also found that for the given operating conditions there is a significant reduction in performance when 100% biofuel is used. Additionally, interesting predictions were obtained, related to NO x emissions for the blend and 100% biofuel

Correlation effects during liquid infiltration into hydrophobic nanoporous mediums

Correlation effects arising during liquid infiltration into hydrophobic porous medium are considered. On the basis of these effects a mechanism of energy absorption at filling porous medium by nonwetting liquid is suggested. In accordance with this mechanism, the absorption of mechanical energy is a result expenditure of energy for the formation of menisci in the pores on the shell of the infinite cluster and expenditure of energy for the formation of liquid-porous medium interface in the pores belonging to the infinite cluster of filled pores. It was found that in dependences on the porosity and, consequently, in dependences on the number of filled pores neighbors, the thermal effect of filling can be either positive or negative and the cycle of infiltration-defiltration can be closed with full outflow of liquid. It can occur under certain relation between percolation properties of porous medium and the energy characteristics of the liquid-porous medium interface and the liquid-gas interface. It is shown that a consecutive account of these correlation effects and percolation properties of the pores space during infiltration allow to describe all experimental data under discussion

Reverberation Mapping Results for Five Seyfert 1 Galaxies

We present the results from a detailed analysis of photometric and spectrophotometric data on five Seyfert 1 galaxies observed as a part of a recent reverberation mapping program. The data were collected at several observatories over a 140-day span beginning in 2010 August and ending in 2011 January. We obtained high sampling-rate light curves for Mrk 335, Mrk 1501, 3C120, Mrk 6, and PG2130+099, from which we have measured the time lag between variations in the 5100 Angstrom continuum and the H-beta broad emission line. We then used these measurements to calculate the mass of the supermassive black hole at the center of each of these galaxies. Our new measurements substantially improve previous measurements of MBH and the size of the broad line-emitting region for four sources and add a measurement for one new object. Our new measurements are consistent with photoionization physics regulating the location of the broad line region in active galactic nuclei.Comment: 45 pages, 5 figures. Accepted for publication in ApJ. For a brief video explaining the key results of this paper, see http://www.youtube.com/user/OSUAstronom

Melting Point and Lattice Parameter Shifts in Supported Metal Nanoclusters

The dependencies of the melting point and the lattice parameter of supported metal nanoclusters as functions of clusters height are theoretically investigated in the framework of the uniform approach. The vacancy mechanism describing the melting point and the lattice parameter shifts in nanoclusters with decrease of their size is proposed. It is shown that under the high vacuum conditions (p<10^-7 torr) the essential role in clusters melting point and lattice parameter shifts is played by the van der Waals forces of cluster-substrate interation. The proposed model satisfactorily accounts for the experimental data.Comment: 6 pages, 3 figures, 1 tabl

Reverberation Mapping of the Seyfert 1 Galaxy NGC 7469

A large reverberation mapping study of the Seyfert 1 galaxy NGC 7469 has yielded emission-line lags for Hbeta 4861 and He II 4686 and a central black hole mass measurement of about 10 million solar masses, consistent with previous measurements. A very low level of variability during the monitoring campaign precluded meeting our original goal of recovering velocity-delay maps from the data, but with the new Hbeta measurement, NGC 7469 is no longer an outlier in the relationship between the size of the Hbeta-emitting broad-line region and the AGN luminosity. It was necessary to detrend the continuum and Hbeta and He II 4686 line light curves and those from archival UV data for different time-series analysis methods to yield consistent results.Comment: 9 Pages, 7 figures, 6 tables. Accepted for publication in The Astrophysical Journa

A Reverberation Lag for The High-Ionization Component of the Broad-Line Region in the Narrow-Line Seyfert 1 Mrk 335

We present the first results from a detailed analysis of photometric and spectrophotometric data on the narrow-line Seyfert 1 (NLS1) galaxy Mrk 335, collected over a 120 day span in the fall of 2010. From these data we measure the lag in the He ii λ 4686 broad emission line relative to the optical continuum to be 2.7 °æ 0.6 days and the lag in the Hβλ 4861 broad emission line to be 13.9 °æ 0.9 days. Combined with the line width, the He ii lag yields a black hole mass MBH = (2. 6 °æ 0. 8) °ø 107M . This measurement is consistent with measurements made using the Hβλ 4861 line, suggesting that the He ii emission originates in the same structure as Hβ , but at a much smaller radius. This constitutes the first robust lag measurement for a high-ionization line in an NLS1 galaxy and supports a scenario in which the He ii emission originates from gas in virial motion rather than outflow